(1S)-1-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine

C21H29N5 — CID 148596374

IUPAC(1S)-1-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)[C@H](N)C1=NC=C(C#CC#Cc2cnc([C@@H](N)C(C)(C)C)[nH]2)C1
InChIInChI=1S/C21H29N5/c1-20(2,3)17(22)16-11-14(12-24-16)9-7-8-10-15-13-25-19(26-15)18(23)21(4,5)6/h12-13,17-18H,11,22-23H2,1-6H3,(H,25,26)/t17-,18-/m1/s1
InChIKeyNBQGYXPHEGSOJU-QZTJIDSGSA-N
MW351.50 g/mol
LogP2.91
Rot. Bonds2

About (1S)-1-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine

(1S)-1-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine (PubChem CID 148596374) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is (1S)-1-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine
PubChem CID148596374
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name(1S)-1-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)[C@H](N)C1=NC=C(C#CC#Cc2cnc([C@@H](N)C(C)(C)C)[nH]2)C1
InChIInChI=1S/C21H29N5/c1-20(2,3)17(22)16-11-14(12-24-16)9-7-8-10-15-13-25-19(26-15)18(23)21(4,5)6/h12-13,17-18H,11,22-23H2,1-6H3,(H,25,26)/t17-,18-/m1/s1
InChIKeyNBQGYXPHEGSOJU-QZTJIDSGSA-N
XLogP2.91
TPSA93.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine?
The IUPAC name of (1S)-1-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine (CID 148596374) is (1S)-1-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for (1S)-1-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for (1S)-1-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine is CC(C)(C)[C@H](N)C1=NC=C(C#CC#Cc2cnc([C@@H](N)C(C)(C)C)[nH]2)C1.
What is the InChIKey of (1S)-1-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine?
The InChIKey is NBQGYXPHEGSOJU-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H29N5/c1-20(2,3)17(22)16-11-14(12-24-16)9-7-8-10-15-13-25-19(26-15)18(23)21(4,5)6/h12-13,17-18H,11,22-23H2,1-6H3,(H,25,26)/t17-,18-/m1/s1.
What are the key properties of (1S)-1-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine?
(1S)-1-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine has a molecular weight of 351.50 g/mol, XLogP of 2.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[4-[2-[(1S)-1-amino-2,2-dimethylpropyl]-1H-imidazol-5-yl]buta-1,3-diynyl]-3H-pyrrol-2-yl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 148596374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).